Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
47,133 repositories indexed
1–24 of 30 · Most stars
ArrayFire: a general purpose GPU library.
BLAS-like Library Instantiation Software Framework
- blis
- blas
- blas-libraries
- linear-algebra
Lightweight, general, scalable C++ library for finite element methods
- finite-elements
- high-order
- high-performance-computing
- parallel-computing
Vulkan/CUDA/HIP/OpenCL/Level Zero/Metal Fast Fourier Transform library
- vulkan
- fft
- convolution
- r2c
The development repository for the deal.II finite element library
- finite-elements
- c-plus-plus
- fem
- hpc
A collection of GICP-based fast point cloud registration algorithms
- point-cloud
- pcl
- gicp
- icp
An efficient C++20 GPU numerical computing library with Python-like syntax
Primary repository for the Trilinos Project
- snl-science-libs
- sandia-national-laboratories
- hpsf
- scientific-computing
Kratos Multiphysics (A.K.A Kratos) is a framework for building parallel multi-disciplinary simulation software. Modularity, extensibility and HPC are the main objectives. Kratos has BSD license and is written in C++ with extensive Python interface.
- kratos
- fem
- dem
- parallel-computing
Notebooks for financial economics. Keywords: Jupyter notebook pandas Federal Reserve FRED Ferbus GDP CPI PCE inflation unemployment wage income debt Case-Shiller housing asset portfolio equities SPX bonds TIPS rates currency FX euro EUR USD JPY yen XAU gold Brent WTI oil Holt-Winters time-series forecasting statistics econometrics
- jupyter-notebook
- pandas
- federal-reserve
- gdp
A lean C++ library for working with point cloud data
- point-cloud
- icp
- ransac
- convex-hull
Scientific workflow engine designed for simplicity & scalability. Trivially transition between one off use cases to massive scale production environments
Parallel solvers for sparse linear systems featuring multigrid methods.
- math-physics
- library
- hpc
- radiuss
A lightweight high performance tensor algebra framework for modern C++
- tensors
- tensor-contraction
- multidimensional-arrays
- simd
Nonconvex embedded optimization: code generation for fast real-time optimization + ROS support
- embedded-optimization
- nonconvex
- model-predictive-control
- rust-library
Numerical linear algebra software package
- linear-algebra
- hpc
- gpu-computing
- cuda
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
CEED Library: Code for Efficient Extensible Discretizations
- ceed
- high-order
- exascale-computing
- api
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
Quantum Insert
- quantum-insert
- python
- detection
- pcap
Medical LLM agent and MRI segmentation workspace built on PharmaLLM, with LangGraph, vLLM, and BEU-Net.
An automatic code generator for nonlinear model predictive control (NMPC) and the continuation/GMRES method (C/GMRES) based numerical solvers for NMPC
- model-predictive-control
- nonlinear-model-predictive-control
- mpc
- nmpc